CID 5271395

73515-00-1

Structural Information

Molecular Formula

C₁₈H₂₈ClO₆P

SMILES

CCOP(=O)(C(CCCCOC1=C(C=C(C=C1)OC)Cl)C(=O)C)OCC

InChI

InChI=1S/C18H28ClO6P/c1-5-24-26(21,25-6-2)18(14(3)20)9-7-8-12-23-17-11-10-15(22-4)13-16(17)19/h10-11,13,18H,5-9,12H2,1-4H3

InChIKey

YSUQWZYLIBTAOC-UHFFFAOYSA-N

Compound name

7-(2-chloro-4-methoxyphenoxy)-3-diethoxyphosphorylheptan-2-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 7
Patents: 406.1312 Da
Monoisotopic Mass: 3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	407.13848	193.4
[M+Na]+	429.12042	199.1
[M-H]-	405.12392	195.5
[M+NH4]+	424.16502	206.0
[M+K]+	445.09436	196.9
[M+H-H2O]+	389.12846	184.9
[M+HCOO]-	451.12940	213.9
[M+CH3COO]-	465.14505	223.6
[M+Na-2H]-	427.10587	191.1
[M]+	406.13065	206.6
[M]-	406.13175	206.6

Literature stripe

literature stripe

Patent stripe

patents stripe